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Chlorine in PDB 6e3z: Structure of Bace-1 in Complex with Ligand 8

Enzymatic activity of Structure of Bace-1 in Complex with Ligand 8

All present enzymatic activity of Structure of Bace-1 in Complex with Ligand 8:
3.4.23.46;

Protein crystallography data

The structure of Structure of Bace-1 in Complex with Ligand 8, PDB code: 6e3z was solved by P.L.Shaffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.45 / 1.94
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 232.178, 100.500, 63.968, 90.00, 103.22, 90.00
R / Rfree (%) 17.9 / 21.3

Other elements in 6e3z:

The structure of Structure of Bace-1 in Complex with Ligand 8 also contains other interesting chemical elements:

Fluorine (F) 16 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Bace-1 in Complex with Ligand 8 (pdb code 6e3z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure of Bace-1 in Complex with Ligand 8, PDB code: 6e3z:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6e3z

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Chlorine binding site 1 out of 8 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:34.0
occ:1.00
 CL24 A:HRV401 0.0 34.0 1.0
C23 A:HRV401 1.7 33.4 1.0
C25 A:HRV401 2.7 33.4 1.0
C22 A:HRV401 2.7 33.2 1.0
OG1 A:THR232 3.4 32.5 1.0
O A:HOH741 3.4 41.7 1.0
CB A:ALA335 3.6 25.6 1.0
O A:GLN12 3.8 36.2 1.0
O A:HOH597 3.9 43.4 1.0
CA A:THR232 3.9 30.0 1.0
C26 A:HRV401 4.0 34.2 1.0
N21 A:HRV401 4.0 33.3 1.0
CB A:THR232 4.2 32.0 1.0
N A:THR232 4.2 28.4 1.0
O A:THR231 4.3 26.4 1.0
CE1 A:TYR14 4.3 29.1 1.0
CA A:GLY13 4.3 31.1 1.0
C A:GLN12 4.4 36.5 1.0
C A:THR231 4.4 27.3 1.0
CD1 A:TYR14 4.5 29.0 1.0
C20 A:HRV401 4.5 33.0 1.0
O A:SER229 4.6 26.7 1.0
N A:GLY13 4.7 32.8 1.0
CG2 A:THR232 4.8 32.0 1.0
NH2 A:ARG307 4.9 39.1 1.0
O A:HOH653 4.9 28.9 1.0
CA A:ALA335 5.0 25.5 1.0

Chlorine binding site 2 out of 8 in 6e3z

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Chlorine binding site 2 out of 8 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:36.2
occ:1.00
 CL27 A:HRV401 0.0 36.2 1.0
C26 A:HRV401 1.7 34.2 1.0
C25 A:HRV401 2.7 33.4 1.0
C20 A:HRV401 2.8 33.0 1.0
O19 A:HRV401 3.0 31.7 1.0
C18 A:HRV401 3.1 31.9 1.0
O A:HOH649 3.3 44.0 1.0
O A:HOH589 3.5 33.3 1.0
OE1 A:GLN12 3.5 47.3 1.0
O A:GLY11 3.6 45.2 1.0
CA A:GLN12 3.9 40.0 1.0
C23 A:HRV401 4.0 33.4 1.0
N21 A:HRV401 4.0 33.3 1.0
N A:GLY13 4.1 32.8 1.0
C A:GLN12 4.3 36.5 1.0
CD A:GLN12 4.3 47.1 1.0
N17 A:HRV401 4.3 31.1 1.0
OG1 A:THR232 4.4 32.5 1.0
CD1 A:ILE110 4.4 44.8 1.0
C22 A:HRV401 4.4 33.2 1.0
O A:HOH729 4.5 33.5 1.0
C A:GLY11 4.5 44.9 1.0
N A:GLN12 4.7 42.1 1.0
NE2 A:GLN12 4.8 48.7 1.0
CB A:GLN12 4.9 42.0 1.0
CA A:GLY13 4.9 31.1 1.0
O A:HOH805 4.9 55.2 1.0

Chlorine binding site 3 out of 8 in 6e3z

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Chlorine binding site 3 out of 8 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:48.8
occ:1.00
 CL24 B:HRV401 0.0 48.8 1.0
C23 B:HRV401 1.7 49.2 1.0
C22 B:HRV401 2.7 48.8 1.0
C25 B:HRV401 2.7 49.3 1.0
O B:HOH677 3.2 48.7 1.0
OG1 B:THR232 3.5 43.6 1.0
CB B:ALA335 3.6 37.7 1.0
O B:GLN12 3.6 57.7 1.0
CA B:THR232 3.9 40.4 1.0
O B:HOH573 3.9 50.1 1.0
N21 B:HRV401 4.0 48.7 1.0
C26 B:HRV401 4.0 48.8 1.0
N B:THR232 4.2 39.4 1.0
CB B:THR232 4.2 42.7 1.0
O B:THR231 4.3 37.0 1.0
CE1 B:TYR14 4.3 44.7 1.0
C B:GLN12 4.4 57.2 1.0
C B:THR231 4.4 38.1 1.0
C20 B:HRV401 4.4 48.5 1.0
CD1 B:TYR14 4.5 43.5 1.0
CA B:GLY13 4.6 50.9 1.0
O B:SER229 4.6 34.3 1.0
NH1 B:ARG307 4.7 44.0 1.0
CG2 B:THR232 4.8 43.3 1.0
OE2 B:GLU339 4.8 44.6 1.0
N B:GLY13 4.9 53.9 1.0
CA B:ALA335 5.0 35.8 1.0

Chlorine binding site 4 out of 8 in 6e3z

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Chlorine binding site 4 out of 8 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:48.5
occ:1.00
 CL27 B:HRV401 0.0 48.5 1.0
C26 B:HRV401 1.7 48.8 1.0
C25 B:HRV401 2.7 49.3 1.0
C20 B:HRV401 2.8 48.5 1.0
O19 B:HRV401 3.0 47.9 1.0
C18 B:HRV401 3.2 48.0 1.0
O B:GLY11 3.6 60.2 1.0
OE1 B:GLN12 3.6 59.8 1.0
O B:HOH605 3.6 60.4 1.0
CA B:GLN12 3.9 59.6 1.0
C23 B:HRV401 4.0 49.2 1.0
N21 B:HRV401 4.0 48.7 1.0
C B:GLN12 4.2 57.2 1.0
N B:GLY13 4.2 53.9 1.0
O B:HOH651 4.4 45.7 1.0
N17 B:HRV401 4.4 46.9 1.0
OG1 B:THR232 4.4 43.6 1.0
CD B:GLN12 4.4 62.4 1.0
C B:GLY11 4.5 61.3 1.0
C22 B:HRV401 4.5 48.8 1.0
N B:GLN12 4.6 60.9 1.0
CB B:GLN12 4.8 61.6 1.0
O B:GLN12 4.9 57.7 1.0
CA B:GLY13 5.0 50.9 1.0

Chlorine binding site 5 out of 8 in 6e3z

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Chlorine binding site 5 out of 8 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:40.8
occ:1.00
 CL24 C:HRV401 0.0 40.8 1.0
C23 C:HRV401 1.7 40.1 1.0
C22 C:HRV401 2.7 40.1 1.0
C25 C:HRV401 2.7 39.9 1.0
OG1 C:THR232 3.5 39.7 1.0
O C:HOH640 3.5 44.3 1.0
CB C:ALA335 3.6 31.9 1.0
CA C:THR232 3.9 36.7 1.0
N21 C:HRV401 4.0 40.6 1.0
O C:GLN12 4.0 43.5 1.0
C26 C:HRV401 4.0 40.7 1.0
O C:HOH605 4.1 40.9 1.0
N C:THR232 4.2 37.4 1.0
CB C:THR232 4.2 38.0 1.0
CE1 C:TYR14 4.3 36.3 1.0
O C:THR231 4.3 36.3 1.0
C C:THR231 4.4 37.0 1.0
CD1 C:TYR14 4.4 37.9 1.0
C20 C:HRV401 4.5 40.7 1.0
CA C:GLY13 4.5 44.7 1.0
O C:SER229 4.6 37.6 1.0
C C:GLN12 4.6 45.8 1.0
CG2 C:THR232 4.8 36.0 1.0
N C:GLY13 4.9 46.0 1.0
O C:HOH518 4.9 42.7 1.0
NH1 C:ARG307 4.9 37.7 1.0
CA C:ALA335 5.0 31.8 1.0
O C:HOH595 5.0 39.1 1.0

Chlorine binding site 6 out of 8 in 6e3z

Go back to Chlorine Binding Sites List in 6e3z
Chlorine binding site 6 out of 8 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:41.6
occ:1.00
 CL27 C:HRV401 0.0 41.6 1.0
C26 C:HRV401 1.7 40.7 1.0
C25 C:HRV401 2.7 39.9 1.0
C20 C:HRV401 2.8 40.7 1.0
O19 C:HRV401 3.0 40.0 1.0
C18 C:HRV401 3.2 40.7 1.0
O C:HOH514 3.3 41.1 1.0
O C:HOH556 3.3 54.2 1.0
OE1 C:GLN12 3.4 56.9 1.0
O C:GLY11 3.7 49.4 1.0
CA C:GLN12 3.8 48.8 1.0
N C:GLY13 4.0 46.0 1.0
C23 C:HRV401 4.0 40.1 1.0
N21 C:HRV401 4.0 40.6 1.0
C C:GLN12 4.1 45.8 1.0
CD C:GLN12 4.3 55.8 1.0
N17 C:HRV401 4.4 41.5 1.0
OG1 C:THR232 4.4 39.7 1.0
C22 C:HRV401 4.5 40.1 1.0
C C:GLY11 4.6 49.7 1.0
N C:GLN12 4.7 49.1 1.0
CB C:GLN12 4.7 51.2 1.0
CA C:GLY13 4.8 44.7 1.0
CD1 C:ILE110 4.8 63.8 1.0
O C:HOH618 4.9 36.8 1.0
O C:GLN12 5.0 43.5 1.0

Chlorine binding site 7 out of 8 in 6e3z

Go back to Chlorine Binding Sites List in 6e3z
Chlorine binding site 7 out of 8 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl402

b:0.5
occ:1.00
 CL24 C:HRV402 0.0 0.5 1.0
C23 C:HRV402 1.7 0.5 1.0
C25 C:HRV402 2.7 0.6 1.0
C22 C:HRV402 2.7 0.6 1.0
C26 C:HRV402 4.0 0.9 1.0
N21 C:HRV402 4.0 0.9 1.0
C20 C:HRV402 4.4 0.7 1.0

Chlorine binding site 8 out of 8 in 6e3z

Go back to Chlorine Binding Sites List in 6e3z
Chlorine binding site 8 out of 8 in the Structure of Bace-1 in Complex with Ligand 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Bace-1 in Complex with Ligand 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl402

b:0.4
occ:1.00
 CL27 C:HRV402 0.0 0.4 1.0
C26 C:HRV402 1.7 0.9 1.0
C25 C:HRV402 2.7 0.6 1.0
C20 C:HRV402 2.7 0.7 1.0
C18 C:HRV402 3.0 95.9 1.0
N17 C:HRV402 3.3 89.2 1.0
O19 C:HRV402 3.7 96.7 1.0
C23 C:HRV402 4.0 0.5 1.0
N21 C:HRV402 4.0 0.9 1.0
C16 C:HRV402 4.1 82.3 1.0
C22 C:HRV402 4.4 0.6 1.0
C28 C:HRV402 4.5 79.9 1.0

Reference:

H.J.M.Gijsen, J.Lin, Y.Houpis. Discovery and Chemical Development of Jnj-50138803, A Clinical Candidate Bace Inhibitor To Be Published.
Page generated: Sat Jul 27 22:03:36 2024

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